[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

C13H15N4O6P — CID 142797271

IUPAC[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESC#C[C@]1(COP(=O)(O)O)O[C@@H](c2ccc3c(N)ncnn23)C[C@@H]1O
InChIInChI=1S/C13H15N4O6P/c1-2-13(6-22-24(19,20)21)11(18)5-10(23-13)8-3-4-9-12(14)15-7-16-17(8)9/h1,3-4,7,10-11,18H,5-6H2,(H2,14,15,16)(H2,19,20,21)/t10-,11+,13-/m1/s1
InChIKeyLXDXRMAYBICKFT-NTZNESFSSA-N
MW354.26 g/mol
LogP-0.38
Rot. Bonds4

About [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 142797271) has the molecular formula C13H15N4O6P and a molecular weight of 354.26 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID142797271
Molecular FormulaC13H15N4O6P
Molecular Weight354.26 g/mol
Exact Mass354.07
IUPAC Name[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESC#C[C@]1(COP(=O)(O)O)O[C@@H](c2ccc3c(N)ncnn23)C[C@@H]1O
InChIInChI=1S/C13H15N4O6P/c1-2-13(6-22-24(19,20)21)11(18)5-10(23-13)8-3-4-9-12(14)15-7-16-17(8)9/h1,3-4,7,10-11,18H,5-6H2,(H2,14,15,16)(H2,19,20,21)/t10-,11+,13-/m1/s1
InChIKeyLXDXRMAYBICKFT-NTZNESFSSA-N
XLogP-0.38
TPSA152.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 5-0.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tetraazanium;[[[(2R,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 140691995
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 142386433
(2R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 142617638
[[(2R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118392969
[[5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123855611
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphate
CID 167477529
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methanol
CID 123972346
[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid
CID 121310124
(2S,3R,4R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyloxolane-3,4-diol;methane;phosphoric acid
CID 175366891
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-methylpropanoate
CID 176928997
[(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3,3-dimethylcyclobutane-1-carboxylate
CID 169174649
(1R,3R,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexane-1-carbonitrile
CID 131965776

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 142797271) is [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is C#C[C@]1(COP(=O)(O)O)O[C@@H](c2ccc3c(N)ncnn23)C[C@@H]1O.
What is the InChIKey of [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is LXDXRMAYBICKFT-NTZNESFSSA-N. The full InChI is InChI=1S/C13H15N4O6P/c1-2-13(6-22-24(19,20)21)11(18)5-10(23-13)8-3-4-9-12(14)15-7-16-17(8)9/h1,3-4,7,10-11,18H,5-6H2,(H2,14,15,16)(H2,19,20,21)/t10-,11+,13-/m1/s1.
What are the key properties of [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 354.26 g/mol, XLogP of -0.38, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 142797271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).